Commits · e79b262be2454ae119ca64453dcf5fbab4fb6ecb · tsoc / openmm

15 Jun, 2012 1 commit
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
05 Apr, 2012 1 commit
- successive over-relaxation factor changed from 0.70 to 0.55 (latest TINKER valueO · cda5830c
  Mark Friedrichs authored Apr 05, 2012
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fixed problem w/ storage of PME induced dipoles
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  cda5830c
06 Jan, 2012 1 commit
- Replaced exit() with exceptions · 36f6f9e6
  Mark Friedrichs authored Jan 06, 2012
  
  36f6f9e6
23 Nov, 2011 1 commit
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
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Removed debugging code
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  2b508482
01 Jul, 2011 1 commit

Removed amoebaGpu.psWorkUnit stream · 548efdfb

Mark Friedrichs authored Jul 01, 2011

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

548efdfb

28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
20 Apr, 2011 1 commit
- Direct space optimizations · 8a331fb9
  Mark Friedrichs authored Apr 20, 2011
  
  8a331fb9
13 Apr, 2011 1 commit
- Remove __mul24 calls · d4559528
  Mark Friedrichs authored Apr 13, 2011
  
  d4559528
08 Apr, 2011 3 commits
- Added cudaMemcpy for initialization of induced dipoles · be73754b
  Mark Friedrichs authored Apr 08, 2011
  
  be73754b
- Removal of several arrays no longer needed · 6bad9d44
  Mark Friedrichs authored Apr 08, 2011
  
  6bad9d44
- Added support for polarization type='direct' option · b1dc92cc
  Mark Friedrichs authored Apr 08, 2011
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WCA force now written directly to cuda.force4 array
```
  b1dc92cc
07 Apr, 2011 3 commits
- Torques now mapped to forces only once per force calculation · 1aff5bcb
  Mark Friedrichs authored Apr 07, 2011
  
  1aff5bcb
- Fix for isolated ions · 41abd9fb
  Mark Friedrichs authored Apr 07, 2011
  
  41abd9fb
- Removal of limitation for 'long-range in sequence' covalent bonds · 761d7e17
  Mark Friedrichs authored Apr 07, 2011
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Reduced memory footprint
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  761d7e17
31 Mar, 2011 1 commit
- Modify thread setting kCalculateAmoebaCudaMutualInducedField and kCalculateAmoebaCudaFixedEField · c4dae219
  Mark Friedrichs authored Mar 31, 2011
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Add logging guards 
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  c4dae219
29 Mar, 2011 1 commit
- Turn off debugging code · 09ae36bd
  Mark Friedrichs authored Mar 29, 2011
  
  09ae36bd
27 Mar, 2011 1 commit
- Remove nonbondElectrostaticThreadsPerBlock, energyOutputBuffers · dd218599
  Mark Friedrichs authored Mar 27, 2011
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Set nonbondThreadsPerBlock to gpu->sim.nonbond_threads_per_block
```
  dd218599
15 Feb, 2011 1 commit
- Minor bug fix for kCalculateAmoebaCudaElectrostatic · 25ce1664
  Mark Friedrichs authored Feb 15, 2011
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Modified cudaLoadCudaFloatArray() call
Minor optimizations
```
  25ce1664
11 Feb, 2011 1 commit

PME fixes · 0fe5c905

Mark Friedrichs authored Feb 11, 2011

Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata

0fe5c905

25 Jan, 2011 1 commit
- Fixed problem w/ setting of bond offsets · b089a3a1
  Mark Friedrichs authored Jan 25, 2011
  
  b089a3a1
20 Jan, 2011 1 commit
- Warp/non-warp calls were reversed in kCalculateAmoebaCudaKirkwood · 132a94bc
  Mark Friedrichs authored Jan 20, 2011
  
  132a94bc
18 Jan, 2011 1 commit
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
05 Jan, 2011 1 commit
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
```
Added diagnostics for handling reorder of atoms
```
  4d763c4d
13 Dec, 2010 1 commit
- Debye constant was set for kcal/A units; updated to kJ/nm units · ce0cc4e0
  Mark Friedrichs authored Dec 13, 2010
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Bug in Urey-Bradley force calculation fixed
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  ce0cc4e0
13 Sep, 2010 1 commit
- AmoebaCudaPmeMutualInducedField · c22f00cf
  Mark Friedrichs authored Sep 13, 2010
  
  c22f00cf
11 Aug, 2010 1 commit
- Increased block sizes on Fermi · c4008bb2
  Peter Eastman authored Aug 11, 2010
  
  c4008bb2
05 Aug, 2010 1 commit
- Cleanup of AmoebaTinkerParameterFile · ac8cb97f
  Mark Friedrichs authored Aug 05, 2010
  
  ac8cb97f
04 Aug, 2010 2 commits
- Mods to quiet gcc (Ubuntu 4.3.3-5ubuntu4) · accc4ccd
  Mark Friedrichs authored Aug 04, 2010
  
  accc4ccd
- Fixed errors running on compute 1.1 devices · 0aca702a
  Peter Eastman authored Aug 04, 2010
  
  0aca702a
28 Jul, 2010 2 commits
- Fixed compilation errors on Linux · e37555bb
  Peter Eastman authored Jul 28, 2010
  
  e37555bb
- Fixed parameter scaling issue w/ AmoebaHarmonicBondForce · 12680294
  Mark Friedrichs authored Jul 28, 2010
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Test use env variable OPENMM_PLUGIN_DIR to find plugin
```
  12680294
23 Jul, 2010 1 commit
- Update · 2c6cff12
  Mark Friedrichs authored Jul 23, 2010
  
  2c6cff12
22 Jul, 2010 1 commit
- Initial Amoeba · f7f79b04
  Mark Friedrichs authored Jul 22, 2010
  
  f7f79b04